%0 Journal Article %1 artacho2004structural %A Artacho, Emilio %A Rohlfing, M %A Côté, M %A Haynes, PD %A Needs, RJ %A Molteni, C %D 2004 %I APS %J Physical Review Letters %K EDFT excitons theory %N 11 %P 116401 %T Structural Relaxations in Electronically Excited Poly(para-phenylene) %V 93 %X Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.

@article{artacho2004structural, abstract = {Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.}, added-at = {2019-02-07T17:53:57.000+0100}, author = {Artacho, Emilio and Rohlfing, M and C{\^o}t{\'e}, M and Haynes, PD and Needs, RJ and Molteni, C}, biburl = {https://www.bibsonomy.org/bibtex/2c8f33bbfaa101b4d19e4126c28eb4c8b/skoerbel}, interhash = {4333210dca47fb03ca51ffa2073e7897}, intrahash = {c8f33bbfaa101b4d19e4126c28eb4c8b}, journal = {Physical Review Letters}, keywords = {EDFT excitons theory}, number = 11, pages = 116401, publisher = {APS}, timestamp = {2019-02-07T17:53:57.000+0100}, title = {Structural Relaxations in Electronically Excited Poly(para-phenylene)}, volume = 93, year = 2004 }